REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2a3w_1_F DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.299 175.328 -0.048 0.000 0.993 1 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 1 H CB 0.000 29.720 29.762 -0.070 0.000 1.292 2 T N 1.968 116.585 114.554 0.105 0.000 2.928 2 T HA 0.114 4.464 4.350 -0.001 0.000 0.296 2 T C -1.079 173.595 174.700 -0.043 0.000 1.000 2 T CA -0.620 61.505 62.100 0.043 0.000 0.989 2 T CB 2.786 71.739 68.868 0.142 0.000 1.005 2 T HN 0.111 nan 8.240 nan 0.000 0.442 3 D N 3.119 123.478 120.400 -0.067 0.000 2.352 3 D HA 0.135 4.774 4.640 -0.001 0.000 0.245 3 D C 0.198 176.371 176.300 -0.213 0.000 1.224 3 D CA -0.592 53.342 54.000 -0.110 0.000 0.879 3 D CB 0.741 41.514 40.800 -0.045 0.000 1.057 3 D HN 0.170 nan 8.370 nan 0.000 0.491 4 L N 2.862 123.819 121.223 -0.444 0.000 2.685 4 L HA 0.151 4.491 4.340 -0.001 0.000 0.233 4 L C 0.580 177.290 176.870 -0.266 0.000 1.173 4 L CA 0.029 54.479 54.840 -0.650 0.000 0.961 4 L CB -1.002 40.096 42.059 -1.602 0.000 1.217 4 L HN 0.235 nan 8.230 nan 0.000 0.478 5 S N 0.467 116.139 115.700 -0.046 0.000 2.626 5 S HA 0.263 4.733 4.470 -0.001 0.000 0.303 5 S C 1.421 176.071 174.600 0.084 0.000 1.256 5 S CA 0.823 59.099 58.200 0.125 0.000 1.069 5 S CB 0.001 63.251 63.200 0.084 0.000 0.807 5 S HN 0.719 nan 8.310 nan 0.000 0.500 6 G N 2.853 111.722 108.800 0.115 0.000 2.155 6 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.257 6 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.257 6 G C -0.138 174.774 174.900 0.020 0.000 0.983 6 G CA 0.528 45.647 45.100 0.032 0.000 0.676 6 G HN 0.611 nan 8.290 nan 0.000 0.528 7 K N -0.783 119.676 120.400 0.099 0.000 2.395 7 K HA 0.759 5.078 4.320 -0.001 0.000 0.247 7 K C 0.011 176.720 176.600 0.182 0.000 0.973 7 K CA -0.522 55.797 56.287 0.054 0.000 0.828 7 K CB 3.073 35.531 32.500 -0.070 0.000 1.272 7 K HN 0.574 nan 8.250 nan 0.000 0.439 8 V N -1.576 118.398 119.914 0.101 0.000 3.001 8 V HA 0.599 4.719 4.120 -0.001 0.000 0.314 8 V C -0.903 175.235 176.094 0.073 0.000 1.099 8 V CA -1.072 61.347 62.300 0.197 0.000 0.989 8 V CB 1.135 33.127 31.823 0.281 0.000 1.040 8 V HN 0.476 nan 8.190 nan 0.000 0.434 9 F N 1.517 121.620 119.950 0.256 0.000 2.420 9 F HA 0.622 5.149 4.527 -0.001 0.000 0.352 9 F C 0.384 176.167 175.800 -0.027 0.000 1.108 9 F CA -0.598 57.389 58.000 -0.022 0.000 1.162 9 F CB 1.514 40.472 39.000 -0.071 0.000 1.118 9 F HN 0.315 nan 8.300 nan 0.000 0.510 10 V N 5.364 125.276 119.914 -0.002 0.000 2.347 10 V HA 0.273 4.393 4.120 -0.001 0.000 0.280 10 V C -0.567 175.337 176.094 -0.316 0.000 1.021 10 V CA -0.790 61.494 62.300 -0.028 0.000 0.847 10 V CB 0.805 32.613 31.823 -0.024 0.000 0.990 10 V HN 0.409 nan 8.190 nan 0.000 0.444 11 F N 6.501 126.451 119.950 -0.000 0.000 2.309 11 F HA 0.409 4.935 4.527 -0.001 0.000 0.366 11 F C -1.671 174.008 175.800 -0.200 0.000 1.104 11 F CA -2.346 55.592 58.000 -0.104 0.000 1.179 11 F CB 1.113 40.111 39.000 -0.003 0.000 1.437 11 F HN 0.389 nan 8.300 nan 0.000 0.528 12 P HA -0.001 nan 4.420 nan 0.000 0.241 12 P C -0.555 176.713 177.300 -0.054 0.000 1.191 12 P CA 0.523 63.512 63.100 -0.185 0.000 0.771 12 P CB 0.262 31.729 31.700 -0.389 0.000 0.929 13 R N -1.801 118.698 120.500 -0.001 0.000 2.710 13 R HA 0.443 4.782 4.340 -0.001 0.000 0.270 13 R C -1.009 175.305 176.300 0.024 0.000 1.021 13 R CA -0.988 55.141 56.100 0.047 0.000 0.889 13 R CB 0.912 31.308 30.300 0.160 0.000 1.243 13 R HN -0.244 nan 8.270 nan 0.000 0.464 14 E N 1.738 121.939 120.200 0.001 0.000 2.344 14 E HA 0.266 4.616 4.350 -0.001 0.000 0.270 14 E C -0.924 175.697 176.600 0.034 0.000 1.021 14 E CA 0.037 56.434 56.400 -0.004 0.000 0.887 14 E CB 0.730 30.421 29.700 -0.015 0.000 0.997 14 E HN 0.680 nan 8.360 nan 0.000 0.429 15 S N 2.120 117.842 115.700 0.038 0.000 2.672 15 S HA 0.204 4.674 4.470 -0.001 0.000 0.271 15 S C -0.500 174.134 174.600 0.057 0.000 1.171 15 S CA -0.648 57.588 58.200 0.060 0.000 0.817 15 S CB 1.479 64.735 63.200 0.093 0.000 1.150 15 S HN 0.358 nan 8.310 nan 0.000 0.478 16 V N 0.764 120.729 119.914 0.086 0.000 3.578 16 V HA 0.320 4.439 4.120 -0.001 0.000 0.290 16 V C 0.827 177.041 176.094 0.199 0.000 1.376 16 V CA 1.262 63.637 62.300 0.125 0.000 1.083 16 V CB -0.109 31.791 31.823 0.127 0.000 0.911 16 V HN 1.043 nan 8.190 nan 0.000 0.433 17 T N -1.132 113.523 114.554 0.169 0.000 2.989 17 T HA 0.203 4.552 4.350 -0.001 0.000 0.250 17 T C 0.176 175.046 174.700 0.282 0.000 0.981 17 T CA -0.213 62.043 62.100 0.260 0.000 0.980 17 T CB 0.187 69.179 68.868 0.208 0.000 1.133 17 T HN 0.343 nan 8.240 nan 0.000 0.489 18 D N 3.871 124.376 120.400 0.176 0.000 2.412 18 D HA 0.202 4.841 4.640 -0.001 0.000 0.257 18 D C 0.165 176.586 176.300 0.202 0.000 1.217 18 D CA 0.594 54.699 54.000 0.174 0.000 0.897 18 D CB 0.207 41.126 40.800 0.199 0.000 1.132 18 D HN 0.595 nan 8.370 nan 0.000 0.493 19 H N -1.518 117.572 119.070 0.033 0.000 2.967 19 H HA 0.513 5.068 4.556 -0.001 0.000 0.318 19 H C -1.715 173.617 175.328 0.007 0.000 1.375 19 H CA -0.991 55.062 56.048 0.009 0.000 1.132 19 H CB 0.362 29.948 29.762 -0.292 0.000 1.848 19 H HN 0.038 nan 8.280 nan 0.000 0.524 20 V N 2.253 122.182 119.914 0.025 0.000 2.487 20 V HA 0.218 4.338 4.120 -0.001 0.000 0.298 20 V C -0.276 175.798 176.094 -0.034 0.000 1.028 20 V CA -0.958 61.232 62.300 -0.183 0.000 0.860 20 V CB 1.435 32.932 31.823 -0.542 0.000 0.991 20 V HN 0.638 nan 8.190 nan 0.000 0.427 21 N N 3.906 122.604 118.700 -0.003 0.000 2.472 21 N HA 0.454 5.193 4.740 -0.001 0.000 0.277 21 N C -0.892 174.624 175.510 0.010 0.000 1.081 21 N CA -0.451 52.610 53.050 0.018 0.000 0.973 21 N CB 1.697 40.198 38.487 0.023 0.000 1.105 21 N HN 0.355 nan 8.380 nan 0.000 0.470 22 L N 3.314 124.527 121.223 -0.017 0.000 2.280 22 L HA 0.487 4.826 4.340 -0.001 0.000 0.287 22 L C -0.018 176.845 176.870 -0.012 0.000 1.023 22 L CA -0.386 54.472 54.840 0.030 0.000 0.819 22 L CB 0.726 42.816 42.059 0.051 0.000 1.212 22 L HN 0.411 nan 8.230 nan 0.000 0.420 23 I N 2.598 123.156 120.570 -0.020 0.000 2.315 23 I HA 0.413 4.583 4.170 -0.001 0.000 0.291 23 I C 0.365 176.461 176.117 -0.034 0.000 1.006 23 I CA -0.061 61.204 61.300 -0.058 0.000 1.265 23 I CB 1.593 39.526 38.000 -0.112 0.000 1.387 23 I HN 0.528 nan 8.210 nan 0.000 0.475 24 T N 6.441 120.990 114.554 -0.009 0.000 2.886 24 T HA 0.535 4.885 4.350 -0.001 0.000 0.292 24 T C -2.484 172.235 174.700 0.032 0.000 1.012 24 T CA -1.488 60.630 62.100 0.030 0.000 0.982 24 T CB 1.680 70.593 68.868 0.076 0.000 1.018 24 T HN 0.401 nan 8.240 nan 0.000 0.451 25 P HA 0.246 nan 4.420 nan 0.000 0.211 25 P C 0.997 178.337 177.300 0.067 0.000 1.833 25 P CA -0.482 62.649 63.100 0.051 0.000 0.938 25 P CB 0.049 31.783 31.700 0.056 0.000 1.808 26 L N 1.350 122.619 121.223 0.078 0.000 1.924 26 L HA -0.218 4.122 4.340 -0.001 0.000 0.222 26 L C 1.729 178.656 176.870 0.094 0.000 1.081 26 L CA 2.275 57.178 54.840 0.105 0.000 0.780 26 L CB -1.053 41.089 42.059 0.138 0.000 0.891 26 L HN 0.307 nan 8.230 nan 0.000 0.434 27 E N -2.250 118.001 120.200 0.084 0.000 4.934 27 E HA -0.310 4.039 4.350 -0.001 0.000 0.166 27 E C 0.423 177.067 176.600 0.073 0.000 1.091 27 E CA 1.649 58.089 56.400 0.068 0.000 2.341 27 E CB -0.959 28.774 29.700 0.055 0.000 1.744 27 E HN 0.413 nan 8.360 nan 0.000 0.492 28 K N 2.153 122.609 120.400 0.093 0.000 2.248 28 K HA 0.225 4.545 4.320 -0.001 0.000 0.281 28 K C -2.557 174.128 176.600 0.141 0.000 1.054 28 K CA -1.828 54.518 56.287 0.098 0.000 0.903 28 K CB 1.065 33.626 32.500 0.102 0.000 1.077 28 K HN -0.013 nan 8.250 nan 0.000 0.474 29 P HA -0.103 nan 4.420 nan 0.000 0.265 29 P C -0.730 176.749 177.300 0.298 0.000 1.187 29 P CA 0.364 63.581 63.100 0.194 0.000 0.766 29 P CB 0.476 32.251 31.700 0.125 0.000 0.820 30 L N 3.105 124.513 121.223 0.307 0.000 2.278 30 L HA 0.189 4.528 4.340 -0.001 0.000 0.287 30 L C 1.946 179.023 176.870 0.345 0.000 1.072 30 L CA -0.025 55.008 54.840 0.322 0.000 0.819 30 L CB 0.619 42.855 42.059 0.295 0.000 1.176 30 L HN 0.476 nan 8.230 nan 0.000 0.435 31 Q N 2.043 121.980 119.800 0.228 0.000 2.204 31 Q HA 0.086 4.426 4.340 -0.001 0.000 0.198 31 Q C -0.160 175.820 176.000 -0.033 0.000 0.946 31 Q CA 0.732 56.496 55.803 -0.064 0.000 0.859 31 Q CB 0.641 29.295 28.738 -0.140 0.000 0.946 31 Q HN 0.640 nan 8.270 nan 0.000 0.474 32 N N -0.468 118.301 118.700 0.115 0.000 2.242 32 N HA 0.383 5.122 4.740 -0.001 0.000 0.292 32 N C -1.299 174.393 175.510 0.304 0.000 1.125 32 N CA -0.367 52.725 53.050 0.071 0.000 0.783 32 N CB 1.952 40.422 38.487 -0.028 0.000 1.558 32 N HN 0.079 nan 8.380 nan 0.000 0.472 33 F N -1.792 118.249 119.950 0.151 0.000 2.713 33 F HA 0.705 5.231 4.527 -0.001 0.000 0.311 33 F C -1.398 174.497 175.800 0.159 0.000 1.141 33 F CA -0.629 57.478 58.000 0.177 0.000 0.939 33 F CB 1.527 40.635 39.000 0.179 0.000 1.325 33 F HN 0.167 nan 8.300 nan 0.000 0.453 34 T N 3.066 117.876 114.554 0.427 0.000 2.916 34 T HA 0.646 4.996 4.350 -0.001 0.000 0.298 34 T C -1.973 173.096 174.700 0.614 0.000 1.031 34 T CA -0.443 61.861 62.100 0.340 0.000 0.993 34 T CB 1.698 70.669 68.868 0.171 0.000 1.045 34 T HN 0.852 nan 8.240 nan 0.000 0.454 35 L N 3.086 124.579 121.223 0.449 0.000 2.376 35 L HA 0.800 5.139 4.340 -0.001 0.000 0.275 35 L C -1.358 175.671 176.870 0.266 0.000 0.987 35 L CA -0.308 54.728 54.840 0.326 0.000 0.828 35 L CB 0.838 42.953 42.059 0.094 0.000 1.249 35 L HN 0.820 nan 8.230 nan 0.000 0.409 36 c N 5.107 123.916 118.600 0.347 0.000 2.507 36 c HA 0.922 5.491 4.570 -0.001 0.000 0.319 36 c C -0.643 173.560 174.090 0.190 0.000 1.208 36 c CA -0.729 55.689 56.329 0.147 0.000 1.619 36 c CB 0.771 43.520 42.510 0.397 0.000 2.230 36 c HN 0.808 nan 8.230 nan 0.000 0.492 37 F N -0.515 119.386 119.950 -0.082 0.000 2.741 37 F HA 0.716 5.242 4.527 -0.001 0.000 0.311 37 F C -0.932 174.835 175.800 -0.055 0.000 1.149 37 F CA -1.235 56.726 58.000 -0.064 0.000 0.930 37 F CB 0.917 39.889 39.000 -0.047 0.000 1.312 37 F HN 0.358 nan 8.300 nan 0.000 0.450 38 R N 1.109 121.789 120.500 0.300 0.000 2.532 38 R HA 0.902 5.241 4.340 -0.001 0.000 0.295 38 R C -1.204 175.462 176.300 0.611 0.000 0.968 38 R CA -0.965 55.397 56.100 0.435 0.000 0.916 38 R CB 1.915 32.478 30.300 0.438 0.000 1.124 38 R HN 1.014 nan 8.270 nan 0.000 0.463 39 A N 2.328 125.486 122.820 0.564 0.000 2.475 39 A HA 0.532 4.851 4.320 -0.001 0.000 0.301 39 A C -2.052 175.646 177.584 0.190 0.000 1.059 39 A CA -0.475 51.842 52.037 0.466 0.000 0.710 39 A CB 1.567 20.858 19.000 0.485 0.000 1.288 39 A HN 0.630 nan 8.150 nan 0.000 0.408 40 Y N 1.243 121.450 120.300 -0.155 0.000 2.315 40 Y HA 0.675 5.224 4.550 -0.001 0.000 0.324 40 Y C -0.527 175.234 175.900 -0.231 0.000 1.062 40 Y CA -1.015 56.786 58.100 -0.498 0.000 1.159 40 Y CB 1.658 39.217 38.460 -1.501 0.000 1.145 40 Y HN 0.837 nan 8.280 nan 0.000 0.442 41 S N 3.433 119.044 115.700 -0.148 0.000 2.540 41 S HA 0.453 4.923 4.470 -0.001 0.000 0.275 41 S C -0.914 173.530 174.600 -0.260 0.000 1.123 41 S CA -0.600 57.386 58.200 -0.357 0.000 0.907 41 S CB 0.930 63.877 63.200 -0.423 0.000 1.081 41 S HN 0.682 nan 8.310 nan 0.000 0.476 42 D N 3.148 123.357 120.400 -0.319 0.000 2.559 42 D HA 0.230 4.870 4.640 -0.001 0.000 0.234 42 D C 0.108 176.466 176.300 0.095 0.000 1.226 42 D CA -0.265 53.620 54.000 -0.191 0.000 0.830 42 D CB -0.307 40.281 40.800 -0.353 0.000 1.028 42 D HN 0.367 nan 8.370 nan 0.000 0.492 43 L N 0.390 121.635 121.223 0.038 0.000 2.416 43 L HA 0.177 4.517 4.340 -0.001 0.000 0.272 43 L C 1.226 178.246 176.870 0.250 0.000 1.161 43 L CA -0.119 54.771 54.840 0.083 0.000 0.845 43 L CB 1.348 43.351 42.059 -0.093 0.000 1.119 43 L HN 0.010 nan 8.230 nan 0.000 0.464 44 S N 0.842 116.600 115.700 0.097 0.000 2.497 44 S HA 0.084 4.553 4.470 -0.001 0.000 0.221 44 S C 0.638 175.179 174.600 -0.098 0.000 1.037 44 S CA -0.242 57.879 58.200 -0.132 0.000 0.920 44 S CB 0.238 63.332 63.200 -0.176 0.000 0.800 44 S HN 0.660 nan 8.310 nan 0.000 0.505 45 R N 1.457 121.951 120.500 -0.010 0.000 2.726 45 R HA 0.629 4.968 4.340 -0.001 0.000 0.272 45 R C 0.196 176.481 176.300 -0.024 0.000 1.097 45 R CA -0.117 55.973 56.100 -0.017 0.000 1.198 45 R CB 0.107 30.416 30.300 0.015 0.000 1.114 45 R HN 0.066 nan 8.270 nan 0.000 0.550 46 A N 1.121 123.878 122.820 -0.104 0.000 2.483 46 A HA 0.316 4.635 4.320 -0.001 0.000 0.238 46 A C -0.798 176.666 177.584 -0.200 0.000 1.070 46 A CA -0.046 51.810 52.037 -0.301 0.000 0.770 46 A CB -0.333 18.545 19.000 -0.205 0.000 1.008 46 A HN 0.752 nan 8.150 nan 0.000 0.497 47 Y N -0.705 119.327 120.300 -0.445 0.000 2.592 47 Y HA 0.630 5.179 4.550 -0.001 0.000 0.334 47 Y C -0.200 175.510 175.900 -0.316 0.000 1.136 47 Y CA -0.793 57.160 58.100 -0.246 0.000 1.042 47 Y CB 0.731 39.169 38.460 -0.037 0.000 1.325 47 Y HN 0.610 nan 8.280 nan 0.000 0.457 48 S N 2.109 117.928 115.700 0.198 0.000 2.499 48 S HA 0.375 4.844 4.470 -0.001 0.000 0.275 48 S C 0.264 174.993 174.600 0.215 0.000 1.257 48 S CA -0.533 57.836 58.200 0.281 0.000 1.050 48 S CB 0.368 63.731 63.200 0.273 0.000 0.937 48 S HN 0.817 nan 8.310 nan 0.000 0.490 49 L N 3.845 125.186 121.223 0.198 0.000 2.202 49 L HA 0.421 4.760 4.340 -0.001 0.000 0.205 49 L C 0.075 176.882 176.870 -0.106 0.000 1.083 49 L CA 0.407 55.250 54.840 0.005 0.000 0.790 49 L CB 0.107 42.289 42.059 0.206 0.000 0.942 49 L HN 0.707 nan 8.230 nan 0.000 0.452 50 F N -0.370 119.532 119.950 -0.080 0.000 2.787 50 F HA 0.374 4.901 4.527 -0.001 0.000 0.340 50 F C -0.528 175.301 175.800 0.050 0.000 1.232 50 F CA -0.651 57.303 58.000 -0.077 0.000 1.051 50 F CB 1.583 40.547 39.000 -0.060 0.000 1.330 50 F HN -0.377 nan 8.300 nan 0.000 0.522 51 S N 5.987 121.534 115.700 -0.255 0.000 2.498 51 S HA 0.522 4.991 4.470 -0.001 0.000 0.317 51 S C -1.940 172.580 174.600 -0.133 0.000 1.090 51 S CA -0.304 57.844 58.200 -0.086 0.000 1.089 51 S CB 0.635 63.799 63.200 -0.060 0.000 0.997 51 S HN 0.585 nan 8.310 nan 0.000 0.470 52 Y N 5.447 125.690 120.300 -0.095 0.000 2.349 52 Y HA 0.601 5.150 4.550 -0.001 0.000 0.324 52 Y C -1.148 174.765 175.900 0.022 0.000 1.005 52 Y CA -0.971 57.099 58.100 -0.050 0.000 1.240 52 Y CB 0.694 39.200 38.460 0.078 0.000 1.117 52 Y HN 0.658 nan 8.280 nan 0.000 0.463 53 N N 2.496 121.245 118.700 0.081 0.000 2.319 53 N HA 0.580 5.320 4.740 -0.001 0.000 0.305 53 N C -0.742 174.872 175.510 0.174 0.000 1.103 53 N CA -0.403 52.735 53.050 0.147 0.000 0.815 53 N CB 1.977 40.533 38.487 0.114 0.000 1.288 53 N HN 0.650 nan 8.380 nan 0.000 0.493 54 T N -1.858 112.817 114.554 0.201 0.000 2.940 54 T HA 0.387 4.736 4.350 -0.001 0.000 0.288 54 T C -0.032 174.609 174.700 -0.097 0.000 1.045 54 T CA -0.801 61.371 62.100 0.119 0.000 1.018 54 T CB 1.114 70.031 68.868 0.081 0.000 1.151 54 T HN 0.224 nan 8.240 nan 0.000 0.529 55 Q N 0.537 119.982 119.800 -0.591 0.000 2.264 55 Q HA 0.381 4.720 4.340 -0.001 0.000 0.296 55 Q C 1.459 177.328 176.000 -0.218 0.000 1.103 55 Q CA 1.863 57.293 55.803 -0.621 0.000 0.967 55 Q CB -0.710 27.616 28.738 -0.686 0.000 1.090 55 Q HN 1.423 nan 8.270 nan 0.000 0.379 56 G N 3.829 112.557 108.800 -0.121 0.000 2.155 56 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.257 56 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.257 56 G C -0.006 174.892 174.900 -0.003 0.000 0.983 56 G CA 0.407 45.480 45.100 -0.046 0.000 0.676 56 G HN 0.553 nan 8.290 nan 0.000 0.528 57 R N 0.101 120.612 120.500 0.018 0.000 2.507 57 R HA 0.444 4.784 4.340 -0.001 0.000 0.298 57 R C -1.025 175.319 176.300 0.074 0.000 1.087 57 R CA -0.699 55.437 56.100 0.059 0.000 0.917 57 R CB 1.067 31.422 30.300 0.092 0.000 1.173 57 R HN 0.222 nan 8.270 nan 0.000 0.472 58 D N 1.597 122.027 120.400 0.049 0.000 2.313 58 D HA 0.106 4.746 4.640 -0.001 0.000 0.247 58 D C -0.217 176.102 176.300 0.031 0.000 1.094 58 D CA 0.245 54.262 54.000 0.029 0.000 0.925 58 D CB 0.694 41.490 40.800 -0.007 0.000 1.188 58 D HN 0.440 nan 8.370 nan 0.000 0.430 59 N N 1.730 120.431 118.700 0.002 0.000 2.714 59 N HA -0.230 4.509 4.740 -0.001 0.000 0.252 59 N C 0.484 176.043 175.510 0.082 0.000 1.014 59 N CA 0.847 53.885 53.050 -0.020 0.000 0.735 59 N CB -0.926 37.459 38.487 -0.170 0.000 0.924 59 N HN 0.555 nan 8.380 nan 0.000 0.540 60 E N 0.049 120.336 120.200 0.145 0.000 2.072 60 E HA 0.017 4.367 4.350 -0.001 0.000 0.191 60 E C 0.378 177.026 176.600 0.080 0.000 0.985 60 E CA 0.918 57.426 56.400 0.180 0.000 0.801 60 E CB 0.173 30.062 29.700 0.314 0.000 0.750 60 E HN 0.433 nan 8.360 nan 0.000 0.452 61 L N 0.458 121.730 121.223 0.081 0.000 2.541 61 L HA 0.506 4.845 4.340 -0.001 0.000 0.266 61 L C -2.147 174.821 176.870 0.163 0.000 0.966 61 L CA -1.039 53.767 54.840 -0.056 0.000 0.871 61 L CB 1.554 43.268 42.059 -0.575 0.000 1.232 61 L HN 0.023 nan 8.230 nan 0.000 0.408 62 L N 5.877 127.239 121.223 0.232 0.000 2.438 62 L HA 0.764 5.104 4.340 -0.001 0.000 0.270 62 L C -1.484 175.650 176.870 0.439 0.000 0.972 62 L CA -0.360 54.660 54.840 0.300 0.000 0.831 62 L CB 2.325 44.441 42.059 0.095 0.000 1.273 62 L HN 0.354 nan 8.230 nan 0.000 0.405 63 V N 5.624 125.832 119.914 0.490 0.000 2.350 63 V HA 0.407 4.526 4.120 -0.001 0.000 0.276 63 V C -1.104 175.309 176.094 0.533 0.000 1.028 63 V CA -0.408 62.234 62.300 0.569 0.000 0.860 63 V CB 0.923 33.117 31.823 0.618 0.000 0.990 63 V HN 0.699 nan 8.190 nan 0.000 0.453 64 Y N 4.415 124.922 120.300 0.345 0.000 2.406 64 Y HA 0.577 5.126 4.550 -0.002 0.000 0.340 64 Y C -0.159 175.764 175.900 0.039 0.000 0.975 64 Y CA -1.270 56.940 58.100 0.184 0.000 1.056 64 Y CB 1.901 40.493 38.460 0.219 0.000 1.210 64 Y HN 0.606 nan 8.280 nan 0.000 0.448 65 K N 5.077 125.133 120.400 -0.573 0.000 2.299 65 K HA 0.256 4.575 4.320 -0.001 0.000 0.268 65 K C 0.351 176.427 176.600 -0.873 0.000 1.075 65 K CA -0.122 55.714 56.287 -0.753 0.000 0.936 65 K CB 0.682 32.576 32.500 -1.009 0.000 1.228 65 K HN 0.763 nan 8.250 nan 0.000 0.454 66 E N 4.127 124.025 120.200 -0.503 0.000 2.072 66 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 66 E C 0.259 176.671 176.600 -0.314 0.000 0.982 66 E CA 1.022 57.238 56.400 -0.306 0.000 0.803 66 E CB 0.066 29.729 29.700 -0.061 0.000 0.755 66 E HN 0.657 nan 8.360 nan 0.000 0.453 67 R N -1.036 119.256 120.500 -0.347 0.000 2.741 67 R HA 0.397 4.736 4.340 -0.001 0.000 0.274 67 R C -0.844 175.248 176.300 -0.347 0.000 1.029 67 R CA -0.779 55.138 56.100 -0.305 0.000 0.880 67 R CB 0.819 30.991 30.300 -0.212 0.000 1.264 67 R HN -0.190 nan 8.270 nan 0.000 0.465 68 V N 1.360 121.088 119.914 -0.310 0.000 2.617 68 V HA 0.220 4.340 4.120 -0.001 0.000 0.304 68 V C 1.475 177.444 176.094 -0.209 0.000 1.040 68 V CA 2.131 64.273 62.300 -0.262 0.000 1.149 68 V CB 0.606 32.253 31.823 -0.293 0.000 0.914 68 V HN 1.079 nan 8.190 nan 0.000 0.487 69 G N 3.949 112.640 108.800 -0.182 0.000 2.162 69 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 69 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 69 G C -0.029 174.782 174.900 -0.150 0.000 0.976 69 G CA 0.294 45.335 45.100 -0.099 0.000 0.655 69 G HN 0.725 nan 8.290 nan 0.000 0.533 70 E N -0.677 119.309 120.200 -0.356 0.000 2.260 70 E HA 0.537 4.887 4.350 -0.001 0.000 0.266 70 E C -1.412 174.851 176.600 -0.561 0.000 0.887 70 E CA -0.702 55.509 56.400 -0.314 0.000 0.777 70 E CB 1.417 30.986 29.700 -0.217 0.000 1.205 70 E HN 0.268 nan 8.360 nan 0.000 0.414 71 Y N 0.635 120.723 120.300 -0.354 0.000 2.364 71 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 71 Y C 0.153 175.812 175.900 -0.402 0.000 0.975 71 Y CA -0.599 57.174 58.100 -0.545 0.000 1.089 71 Y CB 2.159 39.915 38.460 -1.173 0.000 1.192 71 Y HN 0.289 nan 8.280 nan 0.000 0.454 72 S N 3.554 119.310 115.700 0.092 0.000 2.501 72 S HA 0.611 5.080 4.470 -0.001 0.000 0.301 72 S C -1.443 173.511 174.600 0.590 0.000 1.096 72 S CA -0.639 57.742 58.200 0.302 0.000 1.063 72 S CB 1.348 64.714 63.200 0.277 0.000 1.042 72 S HN 0.517 nan 8.310 nan 0.000 0.494 73 L N 3.592 125.114 121.223 0.499 0.000 2.333 73 L HA 0.601 4.941 4.340 -0.001 0.000 0.280 73 L C -1.917 175.035 176.870 0.136 0.000 1.004 73 L CA -0.363 54.702 54.840 0.376 0.000 0.820 73 L CB 0.654 42.819 42.059 0.177 0.000 1.247 73 L HN 0.580 nan 8.230 nan 0.000 0.416 74 Y N 5.803 126.170 120.300 0.112 0.000 2.328 74 Y HA 0.572 5.122 4.550 -0.001 0.000 0.337 74 Y C -0.137 175.719 175.900 -0.075 0.000 1.008 74 Y CA -0.716 57.396 58.100 0.021 0.000 1.129 74 Y CB 1.350 39.822 38.460 0.018 0.000 1.185 74 Y HN 0.317 nan 8.280 nan 0.000 0.476 75 I N 2.649 123.171 120.570 -0.079 0.000 2.389 75 I HA 0.289 4.458 4.170 -0.001 0.000 0.288 75 I C 0.798 176.748 176.117 -0.278 0.000 0.999 75 I CA -0.852 60.274 61.300 -0.290 0.000 1.129 75 I CB 1.046 38.593 38.000 -0.755 0.000 1.288 75 I HN 0.860 nan 8.210 nan 0.000 0.444 76 G N 6.381 115.071 108.800 -0.183 0.000 2.366 76 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.299 76 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.299 76 G C 1.012 175.855 174.900 -0.096 0.000 1.020 76 G CA 1.049 46.003 45.100 -0.243 0.000 1.026 76 G HN 0.864 nan 8.290 nan 0.000 0.512 77 R N -2.549 118.002 120.500 0.085 0.000 3.769 77 R HA -0.195 4.144 4.340 -0.001 0.000 0.443 77 R C 0.948 177.415 176.300 0.277 0.000 0.647 77 R CA 1.875 58.094 56.100 0.199 0.000 1.563 77 R CB -1.573 28.811 30.300 0.141 0.000 2.174 77 R HN 0.782 nan 8.270 nan 0.000 0.403 78 H N 1.676 120.718 119.070 -0.046 0.000 2.629 78 H HA 0.284 4.839 4.556 -0.001 0.000 0.357 78 H C 0.326 175.534 175.328 -0.199 0.000 1.121 78 H CA 0.252 56.238 56.048 -0.103 0.000 1.406 78 H CB 0.958 30.639 29.762 -0.135 0.000 1.456 78 H HN 0.185 nan 8.280 nan 0.000 0.579 79 K N 0.631 120.892 120.400 -0.232 0.000 2.385 79 K HA 0.591 4.910 4.320 -0.001 0.000 0.248 79 K C -1.140 175.321 176.600 -0.232 0.000 0.955 79 K CA -0.944 55.039 56.287 -0.507 0.000 0.816 79 K CB 2.162 33.920 32.500 -1.237 0.000 1.250 79 K HN 0.353 nan 8.250 nan 0.000 0.434 80 V N -1.755 118.072 119.914 -0.146 0.000 2.914 80 V HA 0.732 4.852 4.120 -0.001 0.000 0.314 80 V C -1.014 175.108 176.094 0.047 0.000 1.084 80 V CA -0.482 61.807 62.300 -0.018 0.000 0.963 80 V CB 1.831 33.689 31.823 0.058 0.000 1.025 80 V HN 0.915 nan 8.190 nan 0.000 0.432 81 T N 2.149 116.736 114.554 0.054 0.000 2.886 81 T HA 0.711 5.061 4.350 -0.001 0.000 0.292 81 T C -0.513 174.222 174.700 0.058 0.000 1.012 81 T CA -0.414 61.721 62.100 0.059 0.000 0.982 81 T CB 1.748 70.618 68.868 0.002 0.000 1.018 81 T HN 0.908 nan 8.240 nan 0.000 0.451 82 S N 1.586 117.310 115.700 0.039 0.000 2.549 82 S HA 0.576 5.045 4.470 -0.001 0.000 0.280 82 S C -0.894 173.695 174.600 -0.018 0.000 1.109 82 S CA -0.934 57.281 58.200 0.025 0.000 0.905 82 S CB 1.608 64.866 63.200 0.097 0.000 1.081 82 S HN 0.513 nan 8.310 nan 0.000 0.477 83 K N 1.140 121.532 120.400 -0.014 0.000 2.156 83 K HA 0.805 5.124 4.320 -0.001 0.000 0.250 83 K C -1.310 175.288 176.600 -0.002 0.000 0.955 83 K CA -0.759 55.519 56.287 -0.014 0.000 0.855 83 K CB 2.097 34.581 32.500 -0.026 0.000 1.101 83 K HN 0.310 nan 8.250 nan 0.000 0.434 84 V N 3.331 123.257 119.914 0.020 0.000 3.012 84 V HA 0.384 4.504 4.120 -0.001 0.000 0.307 84 V C -1.295 174.816 176.094 0.028 0.000 1.166 84 V CA -0.920 61.394 62.300 0.023 0.000 0.974 84 V CB 1.967 33.818 31.823 0.046 0.000 1.040 84 V HN 0.633 nan 8.190 nan 0.000 0.428 85 I N 5.873 126.454 120.570 0.018 0.000 2.517 85 I HA 0.362 4.532 4.170 -0.001 0.000 0.285 85 I C 0.300 176.447 176.117 0.050 0.000 1.106 85 I CA 0.509 61.825 61.300 0.026 0.000 1.402 85 I CB 0.347 38.357 38.000 0.016 0.000 1.399 85 I HN 0.763 nan 8.210 nan 0.000 0.535 86 E N 5.333 125.575 120.200 0.069 0.000 2.383 86 E HA 0.575 4.925 4.350 -0.001 0.000 0.275 86 E C -1.455 175.213 176.600 0.112 0.000 0.918 86 E CA -1.303 55.158 56.400 0.100 0.000 0.764 86 E CB 1.639 31.428 29.700 0.147 0.000 1.252 86 E HN 0.277 nan 8.360 nan 0.000 0.449 87 K N 0.757 121.231 120.400 0.122 0.000 2.098 87 K HA 0.476 4.795 4.320 -0.001 0.000 0.257 87 K C -1.270 175.458 176.600 0.214 0.000 0.999 87 K CA -0.482 55.887 56.287 0.136 0.000 0.924 87 K CB 0.736 33.292 32.500 0.093 0.000 1.028 87 K HN 0.442 nan 8.250 nan 0.000 0.466 88 F N 3.009 122.986 119.950 0.046 0.000 2.561 88 F HA 0.464 4.990 4.527 -0.001 0.000 0.313 88 F C -2.307 173.519 175.800 0.044 0.000 1.126 88 F CA -2.110 55.919 58.000 0.048 0.000 0.918 88 F CB 1.042 40.059 39.000 0.029 0.000 1.199 88 F HN 0.445 nan 8.300 nan 0.000 0.444 89 P HA 0.755 nan 4.420 nan 0.000 0.279 89 P C -1.862 175.383 177.300 -0.092 0.000 1.252 89 P CA -0.558 62.137 63.100 -0.675 0.000 0.811 89 P CB 1.710 32.926 31.700 -0.806 0.000 1.035 90 A N 1.465 124.338 122.820 0.089 0.000 2.566 90 A HA 0.620 4.939 4.320 -0.001 0.000 0.297 90 A C -3.032 174.592 177.584 0.066 0.000 1.059 90 A CA -1.290 50.798 52.037 0.085 0.000 0.691 90 A CB 0.715 19.763 19.000 0.081 0.000 1.282 90 A HN 0.350 nan 8.150 nan 0.000 0.401 91 P HA 0.347 nan 4.420 nan 0.000 0.267 91 P C -0.663 176.693 177.300 0.094 0.000 1.200 91 P CA -0.007 62.945 63.100 -0.247 0.000 0.772 91 P CB 0.886 32.443 31.700 -0.240 0.000 0.855 92 V N 2.547 122.585 119.914 0.207 0.000 2.888 92 V HA 0.337 4.457 4.120 -0.001 0.000 0.309 92 V C -1.347 174.928 176.094 0.300 0.000 1.114 92 V CA -0.675 61.772 62.300 0.245 0.000 0.940 92 V CB 1.958 33.922 31.823 0.235 0.000 1.021 92 V HN 0.611 nan 8.190 nan 0.000 0.426 93 H N 6.354 125.529 119.070 0.174 0.000 2.467 93 H HA 0.588 5.143 4.556 -0.001 0.000 0.326 93 H C -1.262 174.030 175.328 -0.060 0.000 1.094 93 H CA -0.407 55.716 56.048 0.125 0.000 1.253 93 H CB 1.533 31.482 29.762 0.312 0.000 1.439 93 H HN 0.611 nan 8.280 nan 0.000 0.479 94 I N 5.283 125.425 120.570 -0.713 0.000 2.418 94 I HA 0.180 4.349 4.170 -0.001 0.000 0.287 94 I C -0.483 175.220 176.117 -0.690 0.000 1.008 94 I CA -0.530 60.384 61.300 -0.643 0.000 1.104 94 I CB 1.511 39.051 38.000 -0.766 0.000 1.264 94 I HN 0.449 nan 8.210 nan 0.000 0.438 95 c N 5.599 124.053 118.600 -0.243 0.000 2.417 95 c HA 0.730 5.300 4.570 -0.001 0.000 0.324 95 c C -0.135 173.974 174.090 0.032 0.000 1.240 95 c CA -0.665 55.614 56.329 -0.083 0.000 1.632 95 c CB 1.780 44.282 42.510 -0.013 0.000 2.241 95 c HN 0.566 nan 8.230 nan 0.000 0.499 96 V N 4.183 124.086 119.914 -0.018 0.000 2.686 96 V HA 0.814 4.933 4.120 -0.001 0.000 0.306 96 V C -0.267 175.745 176.094 -0.137 0.000 1.065 96 V CA 0.113 62.308 62.300 -0.175 0.000 0.894 96 V CB 2.218 33.767 31.823 -0.456 0.000 1.004 96 V HN 1.076 nan 8.190 nan 0.000 0.424 97 S N 5.415 120.980 115.700 -0.225 0.000 2.600 97 S HA 0.870 5.340 4.470 -0.001 0.000 0.300 97 S C -1.361 172.989 174.600 -0.416 0.000 1.087 97 S CA -0.677 57.303 58.200 -0.366 0.000 0.965 97 S CB 2.044 65.125 63.200 -0.198 0.000 1.089 97 S HN 1.188 nan 8.310 nan 0.000 0.496 98 W N 1.056 121.837 121.300 -0.865 0.000 3.372 98 W HA 0.596 5.256 4.660 -0.001 0.000 0.315 98 W C -1.789 174.497 176.519 -0.390 0.000 1.223 98 W CA -0.371 56.630 57.345 -0.574 0.000 1.202 98 W CB 1.395 30.532 29.460 -0.538 0.000 1.367 98 W HN 0.912 nan 8.180 nan 0.000 0.531 99 E N 3.658 123.167 120.200 -1.152 0.000 2.244 99 E HA 0.231 4.580 4.350 -0.001 0.000 0.260 99 E C 0.181 175.944 176.600 -1.395 0.000 0.884 99 E CA -0.090 55.725 56.400 -0.974 0.000 0.777 99 E CB 2.295 31.677 29.700 -0.529 0.000 1.197 99 E HN 0.424 nan 8.360 nan 0.000 0.416 100 S N 2.587 117.458 115.700 -1.382 0.000 2.370 100 S HA -0.191 4.278 4.470 -0.001 0.000 0.226 100 S C 1.807 176.091 174.600 -0.527 0.000 1.033 100 S CA 2.324 59.899 58.200 -1.041 0.000 1.011 100 S CB -0.115 62.641 63.200 -0.741 0.000 0.852 100 S HN 0.643 nan 8.310 nan 0.000 0.457 101 S N 1.013 116.461 115.700 -0.420 0.000 2.382 101 S HA -0.092 4.378 4.470 -0.001 0.000 0.228 101 S C 1.992 176.474 174.600 -0.195 0.000 1.027 101 S CA 1.553 59.607 58.200 -0.243 0.000 0.991 101 S CB -0.727 62.360 63.200 -0.188 0.000 0.823 101 S HN 0.739 nan 8.310 nan 0.000 0.469 102 S N -0.278 115.274 115.700 -0.247 0.000 2.497 102 S HA 0.514 4.983 4.470 -0.001 0.000 0.218 102 S C 1.742 176.247 174.600 -0.158 0.000 1.023 102 S CA 0.542 58.638 58.200 -0.175 0.000 0.913 102 S CB -0.254 62.846 63.200 -0.167 0.000 0.800 102 S HN 1.418 nan 8.310 nan 0.000 0.505 103 G N 1.460 110.104 108.800 -0.261 0.000 2.205 103 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.261 103 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.261 103 G C 0.058 174.918 174.900 -0.067 0.000 0.980 103 G CA 0.189 45.228 45.100 -0.103 0.000 0.632 103 G HN 0.496 nan 8.290 nan 0.000 0.533 104 I N 1.831 122.287 120.570 -0.189 0.000 2.598 104 I HA 0.472 4.641 4.170 -0.001 0.000 0.284 104 I C 0.951 177.036 176.117 -0.052 0.000 1.140 104 I CA 0.124 61.369 61.300 -0.092 0.000 1.420 104 I CB 0.555 38.487 38.000 -0.112 0.000 1.387 104 I HN 0.439 nan 8.210 nan 0.000 0.553 105 A N 7.173 130.034 122.820 0.068 0.000 2.318 105 A HA 0.627 4.947 4.320 -0.001 0.000 0.324 105 A C -0.203 177.351 177.584 -0.049 0.000 1.170 105 A CA -0.623 51.440 52.037 0.044 0.000 0.810 105 A CB 0.763 19.818 19.000 0.092 0.000 1.198 105 A HN 0.738 nan 8.150 nan 0.000 0.484 106 E N 1.491 121.630 120.200 -0.101 0.000 2.165 106 E HA 0.437 4.787 4.350 -0.001 0.000 0.266 106 E C -1.641 174.893 176.600 -0.110 0.000 0.889 106 E CA -0.208 56.150 56.400 -0.070 0.000 0.756 106 E CB 1.676 31.429 29.700 0.087 0.000 1.131 106 E HN 0.554 nan 8.360 nan 0.000 0.411 107 F N 1.844 121.750 119.950 -0.074 0.000 2.394 107 F HA 0.369 4.895 4.527 -0.001 0.000 0.340 107 F C -0.453 175.225 175.800 -0.202 0.000 1.105 107 F CA -0.239 57.717 58.000 -0.073 0.000 1.124 107 F CB 0.761 39.693 39.000 -0.113 0.000 1.145 107 F HN 0.394 nan 8.300 nan 0.000 0.505 108 W N 5.634 126.949 121.300 0.026 0.000 2.554 108 W HA 0.554 5.214 4.660 -0.001 0.000 0.324 108 W C -1.316 175.122 176.519 -0.136 0.000 1.018 108 W CA -0.592 56.716 57.345 -0.062 0.000 1.243 108 W CB 1.109 30.527 29.460 -0.071 0.000 1.345 108 W HN 0.019 nan 8.180 nan 0.000 0.441 109 I N 4.894 125.454 120.570 -0.017 0.000 2.355 109 I HA 0.160 4.330 4.170 -0.001 0.000 0.288 109 I C 0.162 176.203 176.117 -0.127 0.000 0.999 109 I CA -1.151 60.072 61.300 -0.129 0.000 1.163 109 I CB 1.011 38.886 38.000 -0.208 0.000 1.316 109 I HN 0.539 nan 8.210 nan 0.000 0.454 110 N N 5.122 123.718 118.700 -0.173 0.000 2.727 110 N HA -0.209 4.531 4.740 -0.001 0.000 0.249 110 N C 1.137 176.090 175.510 -0.927 0.000 1.048 110 N CA 1.248 53.966 53.050 -0.553 0.000 0.714 110 N CB -1.071 37.283 38.487 -0.221 0.000 0.959 110 N HN 1.118 nan 8.380 nan 0.000 0.544 111 G N -2.270 106.196 108.800 -0.556 0.000 2.155 111 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.257 111 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.257 111 G C 0.134 175.118 174.900 0.140 0.000 0.983 111 G CA 0.831 45.812 45.100 -0.197 0.000 0.676 111 G HN 0.538 nan 8.290 nan 0.000 0.528 112 T N 3.202 117.786 114.554 0.050 0.000 2.771 112 T HA 0.573 4.922 4.350 -0.001 0.000 0.281 112 T C -2.356 172.215 174.700 -0.215 0.000 0.982 112 T CA -0.946 61.138 62.100 -0.026 0.000 0.978 112 T CB 2.674 71.496 68.868 -0.077 0.000 0.930 112 T HN 0.132 nan 8.240 nan 0.000 0.447 113 P HA 0.255 nan 4.420 nan 0.000 0.281 113 P C -0.294 176.676 177.300 -0.549 0.000 1.252 113 P CA -0.384 62.035 63.100 -1.134 0.000 0.778 113 P CB 0.763 31.601 31.700 -1.437 0.000 0.895 114 L N 2.777 123.740 121.223 -0.433 0.000 2.479 114 L HA 0.304 4.643 4.340 -0.001 0.000 0.249 114 L C 0.778 177.532 176.870 -0.194 0.000 1.178 114 L CA -1.289 53.424 54.840 -0.212 0.000 0.811 114 L CB 0.364 42.375 42.059 -0.080 0.000 1.187 114 L HN 0.108 nan 8.230 nan 0.000 0.480 115 V N 1.126 120.977 119.914 -0.105 0.000 2.599 115 V HA -0.032 4.087 4.120 -0.001 0.000 0.300 115 V C 0.501 176.562 176.094 -0.055 0.000 1.034 115 V CA -0.106 62.145 62.300 -0.081 0.000 1.115 115 V CB 0.261 32.056 31.823 -0.046 0.000 0.934 115 V HN 0.590 nan 8.190 nan 0.000 0.485 116 K N 4.647 125.006 120.400 -0.068 0.000 2.382 116 K HA 0.265 4.585 4.320 -0.001 0.000 0.275 116 K C -0.081 176.517 176.600 -0.004 0.000 1.009 116 K CA -0.149 56.113 56.287 -0.042 0.000 0.970 116 K CB 0.441 32.909 32.500 -0.053 0.000 0.934 116 K HN 0.499 nan 8.250 nan 0.000 0.479 117 K N 0.549 120.963 120.400 0.024 0.000 2.378 117 K HA 0.594 4.914 4.320 -0.001 0.000 0.244 117 K C -0.308 176.326 176.600 0.056 0.000 1.039 117 K CA -0.992 55.320 56.287 0.042 0.000 0.863 117 K CB 2.137 34.677 32.500 0.066 0.000 1.326 117 K HN 0.772 nan 8.250 nan 0.000 0.460 118 G N 0.730 109.572 108.800 0.069 0.000 2.682 118 G HA2 0.708 4.668 3.960 -0.001 0.000 0.300 118 G HA3 0.708 4.668 3.960 -0.001 0.000 0.300 118 G C -1.280 173.699 174.900 0.132 0.000 1.391 118 G CA -0.723 44.436 45.100 0.099 0.000 0.990 118 G HN 0.514 nan 8.290 nan 0.000 0.501 119 L N -1.164 120.194 121.223 0.224 0.000 2.582 119 L HA 0.758 5.097 4.340 -0.001 0.000 0.257 119 L C 0.208 177.260 176.870 0.305 0.000 0.974 119 L CA -1.382 53.581 54.840 0.206 0.000 0.851 119 L CB 1.911 44.044 42.059 0.125 0.000 1.424 119 L HN 0.627 nan 8.230 nan 0.000 0.412 120 R N 0.698 121.288 120.500 0.149 0.000 3.333 120 R HA -0.198 4.142 4.340 -0.001 0.000 0.256 120 R C -0.121 176.387 176.300 0.347 0.000 1.010 120 R CA 1.052 57.225 56.100 0.122 0.000 0.680 120 R CB -1.309 28.941 30.300 -0.083 0.000 1.102 120 R HN 0.933 nan 8.270 nan 0.000 0.440 121 Q N 0.305 120.226 119.800 0.201 0.000 2.274 121 Q HA 0.182 4.521 4.340 -0.001 0.000 0.280 121 Q C 1.316 177.382 176.000 0.111 0.000 1.047 121 Q CA 1.450 57.315 55.803 0.103 0.000 0.907 121 Q CB 0.405 29.169 28.738 0.043 0.000 1.171 121 Q HN 0.495 nan 8.270 nan 0.000 0.381 122 G N 2.941 111.768 108.800 0.045 0.000 2.199 122 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.254 122 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.254 122 G C -0.397 174.592 174.900 0.148 0.000 0.982 122 G CA 0.224 45.358 45.100 0.058 0.000 0.632 122 G HN 0.720 nan 8.290 nan 0.000 0.529 123 Y N 0.498 120.868 120.300 0.117 0.000 2.326 123 Y HA 0.608 5.158 4.550 -0.001 0.000 0.333 123 Y C -0.249 175.767 175.900 0.193 0.000 1.240 123 Y CA -0.875 57.355 58.100 0.218 0.000 1.365 123 Y CB 0.412 38.986 38.460 0.189 0.000 1.289 123 Y HN 0.021 nan 8.280 nan 0.000 0.548 124 F N 4.860 124.501 119.950 -0.514 0.000 2.449 124 F HA 0.364 4.890 4.527 -0.001 0.000 0.342 124 F C -0.295 175.155 175.800 -0.582 0.000 1.127 124 F CA -1.086 56.741 58.000 -0.289 0.000 0.975 124 F CB 1.339 40.230 39.000 -0.181 0.000 1.146 124 F HN 0.381 nan 8.300 nan 0.000 0.444 125 V N 3.355 123.304 119.914 0.058 0.000 2.572 125 V HA 0.260 4.379 4.120 -0.001 0.000 0.291 125 V C 0.311 176.494 176.094 0.149 0.000 1.039 125 V CA -0.551 61.812 62.300 0.105 0.000 1.055 125 V CB 0.491 32.346 31.823 0.052 0.000 0.969 125 V HN 0.724 nan 8.190 nan 0.000 0.482 126 E N 4.381 124.686 120.200 0.175 0.000 2.398 126 E HA 0.444 4.793 4.350 -0.001 0.000 0.263 126 E C 0.400 177.155 176.600 0.257 0.000 1.046 126 E CA 0.304 56.805 56.400 0.169 0.000 0.908 126 E CB 1.445 31.227 29.700 0.136 0.000 0.963 126 E HN 1.014 nan 8.360 nan 0.000 0.431 127 A N 1.959 124.884 122.820 0.174 0.000 2.336 127 A HA 0.202 4.521 4.320 -0.001 0.000 0.291 127 A C -0.044 177.595 177.584 0.091 0.000 1.266 127 A CA -0.377 51.761 52.037 0.168 0.000 0.891 127 A CB 0.296 19.375 19.000 0.131 0.000 1.366 127 A HN 0.753 nan 8.150 nan 0.000 0.507 128 Q N -1.247 118.593 119.800 0.066 0.000 2.453 128 Q HA -0.126 4.214 4.340 -0.001 0.000 0.330 128 Q C -2.280 173.763 176.000 0.072 0.000 1.417 128 Q CA 0.457 56.294 55.803 0.057 0.000 0.902 128 Q CB -1.686 27.087 28.738 0.058 0.000 1.154 128 Q HN 0.624 nan 8.270 nan 0.000 0.395 129 P HA 0.222 nan 4.420 nan 0.000 0.281 129 P C -0.507 176.659 177.300 -0.222 0.000 1.264 129 P CA -0.319 62.613 63.100 -0.280 0.000 0.824 129 P CB 0.993 31.991 31.700 -1.170 0.000 1.092 130 K N 1.751 121.974 120.400 -0.296 0.000 2.213 130 K HA 0.507 4.827 4.320 -0.001 0.000 0.270 130 K C -0.178 176.229 176.600 -0.320 0.000 1.002 130 K CA -0.560 55.494 56.287 -0.388 0.000 0.868 130 K CB 1.023 33.176 32.500 -0.578 0.000 1.093 130 K HN 0.487 nan 8.250 nan 0.000 0.454 131 I N 3.080 123.482 120.570 -0.280 0.000 2.389 131 I HA 0.271 4.441 4.170 -0.001 0.000 0.288 131 I C -0.169 175.790 176.117 -0.263 0.000 0.999 131 I CA -1.173 59.938 61.300 -0.316 0.000 1.129 131 I CB 1.889 39.715 38.000 -0.290 0.000 1.288 131 I HN 0.219 nan 8.210 nan 0.000 0.444 132 V N 6.675 126.411 119.914 -0.297 0.000 2.789 132 V HA 0.627 4.747 4.120 -0.001 0.000 0.311 132 V C -1.517 174.407 176.094 -0.283 0.000 1.073 132 V CA -0.598 61.580 62.300 -0.204 0.000 0.921 132 V CB 2.183 33.955 31.823 -0.085 0.000 1.009 132 V HN 0.481 nan 8.190 nan 0.000 0.426 133 L N 4.792 125.892 121.223 -0.205 0.000 2.331 133 L HA 0.974 5.314 4.340 -0.001 0.000 0.275 133 L C 1.236 177.877 176.870 -0.383 0.000 1.022 133 L CA 1.156 55.834 54.840 -0.270 0.000 0.812 133 L CB 1.150 43.157 42.059 -0.088 0.000 1.257 133 L HN 1.260 nan 8.230 nan 0.000 0.435 134 G N 1.020 109.403 108.800 -0.695 0.000 2.268 134 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.240 134 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.240 134 G C 0.265 174.929 174.900 -0.393 0.000 1.010 134 G CA -0.181 44.414 45.100 -0.842 0.000 0.618 134 G HN 0.474 nan 8.290 nan 0.000 0.516 135 Q N -0.252 119.312 119.800 -0.394 0.000 2.456 135 Q HA 0.569 4.908 4.340 -0.001 0.000 0.284 135 Q C -1.304 174.563 176.000 -0.221 0.000 1.061 135 Q CA -0.777 54.770 55.803 -0.427 0.000 0.799 135 Q CB 1.931 29.974 28.738 -1.159 0.000 1.445 135 Q HN 0.283 nan 8.270 nan 0.000 0.411 136 E N 1.711 121.886 120.200 -0.041 0.000 2.156 136 E HA 0.218 4.567 4.350 -0.001 0.000 0.279 136 E C -1.004 175.694 176.600 0.164 0.000 0.965 136 E CA -0.329 56.108 56.400 0.063 0.000 0.789 136 E CB 1.087 30.852 29.700 0.108 0.000 1.098 136 E HN 0.428 nan 8.360 nan 0.000 0.397 137 Q N 2.500 122.376 119.800 0.126 0.000 2.293 137 Q HA 0.157 4.497 4.340 -0.001 0.000 0.251 137 Q C -0.308 175.707 176.000 0.024 0.000 0.930 137 Q CA -0.134 55.742 55.803 0.121 0.000 0.893 137 Q CB 0.993 29.767 28.738 0.061 0.000 1.215 137 Q HN 0.362 nan 8.270 nan 0.000 0.425 138 D N -0.011 120.381 120.400 -0.014 0.000 2.469 138 D HA 0.076 4.715 4.640 -0.001 0.000 0.213 138 D C -0.095 176.182 176.300 -0.039 0.000 1.135 138 D CA 0.357 54.336 54.000 -0.035 0.000 0.834 138 D CB 0.741 41.518 40.800 -0.038 0.000 1.009 138 D HN 0.473 nan 8.370 nan 0.000 0.507 139 S N -1.055 114.612 115.700 -0.054 0.000 2.806 139 S HA 0.332 4.802 4.470 -0.001 0.000 0.306 139 S C -0.765 173.853 174.600 0.029 0.000 1.167 139 S CA -0.790 57.396 58.200 -0.023 0.000 0.847 139 S CB 1.280 64.441 63.200 -0.065 0.000 1.216 139 S HN -0.044 nan 8.310 nan 0.000 0.532 140 Y N 1.673 121.922 120.300 -0.084 0.000 2.576 140 Y HA 0.449 4.998 4.550 -0.001 0.000 0.348 140 Y C 1.394 177.234 175.900 -0.099 0.000 1.212 140 Y CA 0.502 58.555 58.100 -0.079 0.000 1.683 140 Y CB -0.645 37.777 38.460 -0.062 0.000 1.484 140 Y HN 1.295 nan 8.280 nan 0.000 0.477 141 G N 2.396 111.039 108.800 -0.262 0.000 2.176 141 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.232 141 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.232 141 G C 0.342 175.054 174.900 -0.314 0.000 0.986 141 G CA -0.096 44.831 45.100 -0.287 0.000 0.643 141 G HN 1.279 nan 8.290 nan 0.000 0.522 142 G N -1.286 107.257 108.800 -0.429 0.000 2.793 142 G HA2 0.621 4.581 3.960 -0.001 0.000 0.248 142 G HA3 0.621 4.581 3.960 -0.001 0.000 0.248 142 G C -0.146 174.280 174.900 -0.790 0.000 1.198 142 G CA 0.380 44.913 45.100 -0.946 0.000 0.865 142 G HN 0.968 nan 8.290 nan 0.000 0.534 143 K N 0.048 120.046 120.400 -0.671 0.000 3.653 143 K HA -0.148 4.171 4.320 -0.001 0.000 0.275 143 K C -0.721 175.764 176.600 -0.191 0.000 0.962 143 K CA 0.264 56.350 56.287 -0.335 0.000 0.773 143 K CB -1.241 31.154 32.500 -0.174 0.000 1.463 143 K HN 0.195 nan 8.250 nan 0.000 0.450 144 F N 0.707 120.615 119.950 -0.070 0.000 2.378 144 F HA 0.306 4.833 4.527 -0.001 0.000 0.319 144 F C 1.083 176.866 175.800 -0.028 0.000 1.155 144 F CA -0.929 57.033 58.000 -0.063 0.000 1.157 144 F CB 0.516 39.469 39.000 -0.079 0.000 1.252 144 F HN 0.110 nan 8.300 nan 0.000 0.550 145 D N 0.490 121.015 120.400 0.208 0.000 2.575 145 D HA 0.199 4.838 4.640 -0.001 0.000 0.250 145 D C 0.919 177.275 176.300 0.093 0.000 1.279 145 D CA -0.459 53.611 54.000 0.117 0.000 0.925 145 D CB 1.035 41.889 40.800 0.091 0.000 1.261 145 D HN 0.516 nan 8.370 nan 0.000 0.567 146 R N 1.667 122.214 120.500 0.078 0.000 2.119 146 R HA -0.189 4.150 4.340 -0.001 0.000 0.246 146 R C 1.592 177.921 176.300 0.048 0.000 1.146 146 R CA 2.195 58.328 56.100 0.055 0.000 0.962 146 R CB 0.028 30.357 30.300 0.048 0.000 0.863 146 R HN 0.449 nan 8.270 nan 0.000 0.442 147 S N -0.834 114.901 115.700 0.058 0.000 2.603 147 S HA -0.055 4.415 4.470 -0.001 0.000 0.229 147 S C 1.186 175.840 174.600 0.090 0.000 0.972 147 S CA 0.521 58.757 58.200 0.061 0.000 0.935 147 S CB 0.298 63.532 63.200 0.057 0.000 0.769 147 S HN 0.458 nan 8.310 nan 0.000 0.536 148 Q N 1.387 121.251 119.800 0.108 0.000 2.189 148 Q HA 0.221 4.560 4.340 -0.001 0.000 0.223 148 Q C -0.061 176.017 176.000 0.131 0.000 0.828 148 Q CA -0.126 55.775 55.803 0.163 0.000 0.967 148 Q CB 1.030 29.905 28.738 0.229 0.000 1.139 148 Q HN 0.678 nan 8.270 nan 0.000 0.497 149 S N 0.233 115.967 115.700 0.057 0.000 2.562 149 S HA 0.193 4.663 4.470 -0.001 0.000 0.281 149 S C -0.369 174.215 174.600 -0.027 0.000 1.333 149 S CA -0.621 57.571 58.200 -0.013 0.000 1.052 149 S CB 0.519 63.694 63.200 -0.040 0.000 0.884 149 S HN 0.239 nan 8.310 nan 0.000 0.506 150 F N 3.276 123.066 119.950 -0.266 0.000 2.411 150 F HA 0.556 5.082 4.527 -0.001 0.000 0.355 150 F C -0.707 174.874 175.800 -0.366 0.000 1.117 150 F CA -0.814 56.944 58.000 -0.404 0.000 1.139 150 F CB 0.657 39.368 39.000 -0.482 0.000 1.120 150 F HN 0.445 nan 8.300 nan 0.000 0.493 151 V N 6.870 126.171 119.914 -1.021 0.000 2.417 151 V HA 0.897 5.017 4.120 -0.001 0.000 0.291 151 V C 0.292 175.737 176.094 -1.081 0.000 1.024 151 V CA 0.201 62.069 62.300 -0.721 0.000 0.861 151 V CB 0.477 32.055 31.823 -0.408 0.000 0.985 151 V HN 1.206 nan 8.190 nan 0.000 0.436 152 G N 4.947 113.376 108.800 -0.618 0.000 2.247 152 G HA2 0.060 4.019 3.960 -0.001 0.000 0.229 152 G HA3 0.060 4.019 3.960 -0.001 0.000 0.229 152 G C -1.178 173.837 174.900 0.191 0.000 1.345 152 G CA -0.696 44.160 45.100 -0.406 0.000 1.100 152 G HN 0.586 nan 8.290 nan 0.000 0.473 153 E N -0.462 119.971 120.200 0.389 0.000 2.222 153 E HA 0.686 5.036 4.350 -0.001 0.000 0.267 153 E C -0.965 176.079 176.600 0.740 0.000 0.884 153 E CA -0.617 56.151 56.400 0.614 0.000 0.764 153 E CB 2.652 32.714 29.700 0.604 0.000 1.169 153 E HN 0.454 nan 8.360 nan 0.000 0.413 154 I N 1.576 122.545 120.570 0.664 0.000 2.533 154 I HA 0.587 4.757 4.170 -0.001 0.000 0.290 154 I C 0.066 176.337 176.117 0.256 0.000 1.056 154 I CA -0.519 61.041 61.300 0.433 0.000 1.057 154 I CB 2.182 40.330 38.000 0.247 0.000 1.240 154 I HN 0.619 nan 8.210 nan 0.000 0.423 155 G N 2.112 110.901 108.800 -0.018 0.000 2.727 155 G HA2 0.427 4.386 3.960 -0.001 0.000 0.289 155 G HA3 0.427 4.386 3.960 -0.001 0.000 0.289 155 G C -1.065 173.220 174.900 -1.024 0.000 1.418 155 G CA -0.469 44.237 45.100 -0.656 0.000 0.818 155 G HN 0.545 nan 8.290 nan 0.000 0.486 156 D N -0.797 118.562 120.400 -1.736 0.000 2.686 156 D HA -0.143 4.497 4.640 -0.001 0.000 0.235 156 D C 0.212 176.205 176.300 -0.511 0.000 1.160 156 D CA 0.559 54.026 54.000 -0.888 0.000 0.645 156 D CB -0.518 40.215 40.800 -0.113 0.000 1.039 156 D HN 0.287 nan 8.370 nan 0.000 0.423 157 L N 0.872 121.567 121.223 -0.879 0.000 2.281 157 L HA 0.389 4.728 4.340 -0.001 0.000 0.285 157 L C -0.803 175.863 176.870 -0.340 0.000 1.074 157 L CA -0.266 54.442 54.840 -0.220 0.000 0.817 157 L CB -0.033 42.016 42.059 -0.017 0.000 1.168 157 L HN 0.016 nan 8.230 nan 0.000 0.434 158 Y N 5.246 125.557 120.300 0.018 0.000 2.492 158 Y HA 0.596 5.145 4.550 -0.001 0.000 0.346 158 Y C -0.012 175.647 175.900 -0.401 0.000 0.997 158 Y CA -0.664 57.250 58.100 -0.309 0.000 1.025 158 Y CB 2.140 40.217 38.460 -0.639 0.000 1.263 158 Y HN 0.571 nan 8.280 nan 0.000 0.454 159 M N 3.668 123.066 119.600 -0.337 0.000 2.267 159 M HA 0.411 4.890 4.480 -0.001 0.000 0.289 159 M C -2.069 174.151 176.300 -0.134 0.000 1.043 159 M CA -0.338 54.906 55.300 -0.092 0.000 0.928 159 M CB 1.773 34.411 32.600 0.063 0.000 1.613 159 M HN 0.702 nan 8.290 nan 0.000 0.450 160 W N 2.621 124.048 121.300 0.212 0.000 2.639 160 W HA 0.284 4.943 4.660 -0.001 0.000 0.347 160 W C 0.246 176.884 176.519 0.199 0.000 1.067 160 W CA -0.453 56.997 57.345 0.176 0.000 1.218 160 W CB 1.372 30.904 29.460 0.121 0.000 1.393 160 W HN 0.650 nan 8.180 nan 0.000 0.557 161 D N -0.131 120.500 120.400 0.385 0.000 2.434 161 D HA 0.017 4.656 4.640 -0.001 0.000 0.232 161 D C 0.177 176.623 176.300 0.245 0.000 1.166 161 D CA 0.084 54.267 54.000 0.305 0.000 0.830 161 D CB -0.133 40.808 40.800 0.235 0.000 0.960 161 D HN 0.153 nan 8.370 nan 0.000 0.497 162 S N -1.773 114.068 115.700 0.236 0.000 2.651 162 S HA 0.552 5.022 4.470 -0.001 0.000 0.279 162 S C -0.663 173.953 174.600 0.027 0.000 1.148 162 S CA -0.966 57.294 58.200 0.100 0.000 0.837 162 S CB 1.691 64.926 63.200 0.058 0.000 1.138 162 S HN -0.088 nan 8.310 nan 0.000 0.478 163 V N 2.364 122.237 119.914 -0.068 0.000 2.408 163 V HA 0.299 4.418 4.120 -0.001 0.000 0.267 163 V C -0.372 175.615 176.094 -0.177 0.000 1.047 163 V CA -0.544 61.675 62.300 -0.134 0.000 0.937 163 V CB 0.299 32.028 31.823 -0.156 0.000 0.999 163 V HN 0.717 nan 8.190 nan 0.000 0.472 164 L N 9.753 130.820 121.223 -0.261 0.000 2.416 164 L HA 0.370 4.709 4.340 -0.001 0.000 0.272 164 L C -1.576 175.103 176.870 -0.319 0.000 1.161 164 L CA -1.350 53.266 54.840 -0.374 0.000 0.845 164 L CB 0.424 42.127 42.059 -0.593 0.000 1.119 164 L HN 0.458 nan 8.230 nan 0.000 0.464 165 P HA 0.169 nan 4.420 nan 0.000 0.272 165 P C -2.269 174.828 177.300 -0.338 0.000 1.230 165 P CA -1.400 61.562 63.100 -0.231 0.000 0.788 165 P CB 0.101 31.697 31.700 -0.174 0.000 0.949 166 P HA -0.224 nan 4.420 nan 0.000 0.217 166 P C 1.196 178.257 177.300 -0.398 0.000 1.151 166 P CA 1.794 64.613 63.100 -0.469 0.000 0.849 166 P CB -0.061 31.569 31.700 -0.116 0.000 0.787 167 E N -0.928 119.124 120.200 -0.247 0.000 2.077 167 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 167 E C 1.768 178.229 176.600 -0.232 0.000 0.989 167 E CA 1.120 57.406 56.400 -0.191 0.000 0.800 167 E CB -0.908 28.711 29.700 -0.134 0.000 0.746 167 E HN 0.283 nan 8.360 nan 0.000 0.452 168 N N 0.409 118.933 118.700 -0.293 0.000 2.244 168 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 168 N C 1.548 176.821 175.510 -0.396 0.000 1.016 168 N CA 0.698 53.543 53.050 -0.342 0.000 0.866 168 N CB -0.049 38.185 38.487 -0.421 0.000 0.980 168 N HN 0.144 nan 8.380 nan 0.000 0.430 169 I N 1.067 121.345 120.570 -0.487 0.000 2.179 169 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 169 I C 2.164 178.117 176.117 -0.273 0.000 1.088 169 I CA 0.885 61.883 61.300 -0.504 0.000 1.357 169 I CB -0.986 36.403 38.000 -1.018 0.000 1.051 169 I HN 0.120 nan 8.210 nan 0.000 0.409 170 L N 0.138 121.212 121.223 -0.248 0.000 2.083 170 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 170 L C 2.686 179.516 176.870 -0.067 0.000 1.083 170 L CA 1.079 55.878 54.840 -0.070 0.000 0.752 170 L CB -0.514 41.515 42.059 -0.050 0.000 0.899 170 L HN 0.199 nan 8.230 nan 0.000 0.433 171 S N 0.007 115.632 115.700 -0.125 0.000 2.370 171 S HA -0.213 4.256 4.470 -0.001 0.000 0.226 171 S C 2.182 176.708 174.600 -0.123 0.000 1.033 171 S CA 1.323 59.450 58.200 -0.122 0.000 1.011 171 S CB -0.289 62.833 63.200 -0.131 0.000 0.852 171 S HN 0.524 nan 8.310 nan 0.000 0.457 172 A N 0.706 123.461 122.820 -0.109 0.000 1.877 172 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 172 A C 1.984 179.452 177.584 -0.193 0.000 1.186 172 A CA 1.711 53.725 52.037 -0.039 0.000 0.620 172 A CB -1.043 18.043 19.000 0.143 0.000 0.822 172 A HN 0.578 nan 8.150 nan 0.000 0.443 173 Y N 0.654 120.658 120.300 -0.493 0.000 2.165 173 Y HA -0.232 4.317 4.550 -0.001 0.000 0.286 173 Y C 2.297 177.948 175.900 -0.415 0.000 1.155 173 Y CA 2.283 59.881 58.100 -0.837 0.000 1.164 173 Y CB -0.631 37.568 38.460 -0.435 0.000 0.978 173 Y HN 0.448 nan 8.280 nan 0.000 0.513 174 Q N -0.693 118.856 119.800 -0.418 0.000 2.369 174 Q HA 0.114 4.453 4.340 -0.001 0.000 0.206 174 Q C 1.321 177.152 176.000 -0.282 0.000 0.963 174 Q CA 0.920 56.478 55.803 -0.408 0.000 0.894 174 Q CB 0.026 28.628 28.738 -0.227 0.000 0.965 174 Q HN 0.728 nan 8.270 nan 0.000 0.475 175 G N 0.664 109.335 108.800 -0.216 0.000 2.143 175 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.175 175 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.175 175 G C 0.264 175.116 174.900 -0.081 0.000 1.004 175 G CA 0.204 45.227 45.100 -0.128 0.000 0.671 175 G HN 0.320 nan 8.290 nan 0.000 0.512 176 T N -0.438 114.060 114.554 -0.093 0.000 3.514 176 T HA 0.626 4.975 4.350 -0.001 0.000 0.259 176 T C -2.067 172.582 174.700 -0.085 0.000 1.466 176 T CA -1.171 60.886 62.100 -0.071 0.000 1.562 176 T CB 2.300 71.130 68.868 -0.062 0.000 0.924 176 T HN 0.253 nan 8.240 nan 0.000 0.678 177 P HA 0.356 nan 4.420 nan 0.000 0.274 177 P C -0.136 177.143 177.300 -0.035 0.000 1.237 177 P CA -0.682 62.345 63.100 -0.121 0.000 0.793 177 P CB 0.937 32.414 31.700 -0.372 0.000 0.977 178 L N 3.599 124.870 121.223 0.080 0.000 2.439 178 L HA 0.257 4.596 4.340 -0.001 0.000 0.269 178 L C -1.869 175.214 176.870 0.355 0.000 1.179 178 L CA -1.259 53.680 54.840 0.165 0.000 0.828 178 L CB -0.967 41.142 42.059 0.083 0.000 1.106 178 L HN 0.303 nan 8.230 nan 0.000 0.467 179 P HA 0.086 nan 4.420 nan 0.000 0.262 179 P C -1.187 176.284 177.300 0.286 0.000 1.182 179 P CA 0.079 63.314 63.100 0.226 0.000 0.761 179 P CB 0.517 32.315 31.700 0.163 0.000 0.795 180 A N 3.348 126.193 122.820 0.042 0.000 2.317 180 A HA 0.378 4.697 4.320 -0.001 0.000 0.327 180 A C 0.918 178.454 177.584 -0.081 0.000 1.178 180 A CA -0.518 51.297 52.037 -0.369 0.000 0.817 180 A CB 0.467 18.861 19.000 -1.010 0.000 1.189 180 A HN 0.590 nan 8.150 nan 0.000 0.489 181 N N 2.026 120.730 118.700 0.006 0.000 2.299 181 N HA 0.047 4.787 4.740 -0.001 0.000 0.187 181 N C 0.629 176.189 175.510 0.083 0.000 1.099 181 N CA 0.673 53.773 53.050 0.083 0.000 0.867 181 N CB -0.174 38.394 38.487 0.135 0.000 0.974 181 N HN 0.591 nan 8.380 nan 0.000 0.477 182 I N -0.990 119.618 120.570 0.063 0.000 2.899 182 I HA 0.166 4.335 4.170 -0.001 0.000 0.257 182 I C -0.335 175.832 176.117 0.083 0.000 1.115 182 I CA 0.312 61.672 61.300 0.100 0.000 1.451 182 I CB 0.253 38.341 38.000 0.146 0.000 1.251 182 I HN -0.036 nan 8.210 nan 0.000 0.456 183 L N 0.791 122.038 121.223 0.040 0.000 2.436 183 L HA 0.488 4.828 4.340 -0.001 0.000 0.268 183 L C -1.260 175.599 176.870 -0.019 0.000 0.974 183 L CA -0.288 54.584 54.840 0.054 0.000 0.826 183 L CB 1.666 43.802 42.059 0.130 0.000 1.291 183 L HN -0.010 nan 8.230 nan 0.000 0.406 184 D N 1.901 122.308 120.400 0.011 0.000 2.788 184 D HA 0.070 4.709 4.640 -0.001 0.000 0.247 184 D C 0.230 176.499 176.300 -0.051 0.000 1.236 184 D CA -0.389 53.613 54.000 0.003 0.000 0.898 184 D CB 1.546 42.413 40.800 0.112 0.000 1.401 184 D HN 0.634 nan 8.370 nan 0.000 0.549 185 W N 3.247 124.175 121.300 -0.619 0.000 2.392 185 W HA -0.135 4.525 4.660 -0.001 0.000 0.279 185 W C 0.996 177.421 176.519 -0.156 0.000 1.225 185 W CA 0.801 57.871 57.345 -0.460 0.000 1.233 185 W CB 0.519 29.548 29.460 -0.718 0.000 1.122 185 W HN 0.575 nan 8.180 nan 0.000 0.561 186 Q N -0.627 119.213 119.800 0.068 0.000 2.403 186 Q HA 0.134 4.474 4.340 -0.001 0.000 0.203 186 Q C 0.479 176.488 176.000 0.015 0.000 0.932 186 Q CA 0.431 56.264 55.803 0.050 0.000 0.945 186 Q CB 0.466 29.304 28.738 0.166 0.000 1.045 186 Q HN 0.095 nan 8.270 nan 0.000 0.511 187 A N 0.859 123.688 122.820 0.015 0.000 3.455 187 A HA 0.302 4.622 4.320 -0.001 0.000 0.225 187 A C -1.190 176.439 177.584 0.074 0.000 1.052 187 A CA -0.530 51.538 52.037 0.051 0.000 1.005 187 A CB 0.158 19.206 19.000 0.080 0.000 1.318 187 A HN 0.186 nan 8.150 nan 0.000 0.639 188 L N 0.930 122.167 121.223 0.023 0.000 2.292 188 L HA 0.523 4.862 4.340 -0.001 0.000 0.284 188 L C -0.131 176.813 176.870 0.124 0.000 1.065 188 L CA -0.128 54.751 54.840 0.064 0.000 0.806 188 L CB 1.003 43.039 42.059 -0.037 0.000 1.175 188 L HN 0.449 nan 8.230 nan 0.000 0.431 189 N N 4.065 122.754 118.700 -0.019 0.000 2.457 189 N HA 0.359 5.099 4.740 -0.001 0.000 0.250 189 N C -1.561 173.906 175.510 -0.072 0.000 0.982 189 N CA -0.180 52.693 53.050 -0.295 0.000 0.941 189 N CB 0.345 38.383 38.487 -0.749 0.000 1.120 189 N HN 0.480 nan 8.380 nan 0.000 0.505 190 Y N -0.219 120.015 120.300 -0.111 0.000 2.615 190 Y HA 0.668 5.218 4.550 -0.001 0.000 0.341 190 Y C -1.134 174.724 175.900 -0.071 0.000 1.089 190 Y CA -1.140 56.926 58.100 -0.056 0.000 1.049 190 Y CB 1.223 39.716 38.460 0.055 0.000 1.296 190 Y HN 0.240 nan 8.280 nan 0.000 0.470 191 E N 2.485 122.728 120.200 0.071 0.000 2.244 191 E HA 0.444 4.794 4.350 -0.001 0.000 0.260 191 E C -1.358 175.236 176.600 -0.011 0.000 0.884 191 E CA -0.649 55.740 56.400 -0.019 0.000 0.777 191 E CB 2.521 32.183 29.700 -0.064 0.000 1.197 191 E HN 0.603 nan 8.360 nan 0.000 0.416 192 I N 3.431 124.010 120.570 0.014 0.000 2.416 192 I HA 0.170 4.339 4.170 -0.001 0.000 0.288 192 I C 0.092 176.107 176.117 -0.171 0.000 1.051 192 I CA -0.101 61.132 61.300 -0.111 0.000 1.375 192 I CB 0.307 38.293 38.000 -0.024 0.000 1.407 192 I HN 0.221 nan 8.210 nan 0.000 0.516 193 R N 5.104 125.411 120.500 -0.322 0.000 2.451 193 R HA 0.575 4.914 4.340 -0.001 0.000 0.307 193 R C 0.199 176.384 176.300 -0.193 0.000 0.965 193 R CA -0.239 55.668 56.100 -0.322 0.000 0.865 193 R CB 1.424 31.349 30.300 -0.626 0.000 1.174 193 R HN 0.921 nan 8.270 nan 0.000 0.455 194 G N 2.322 111.095 108.800 -0.045 0.000 2.525 194 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.248 194 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.248 194 G C -1.038 173.923 174.900 0.103 0.000 1.238 194 G CA -0.196 44.932 45.100 0.047 0.000 0.926 194 G HN 0.523 nan 8.290 nan 0.000 0.574 195 Y N 1.663 121.950 120.300 -0.022 0.000 2.636 195 Y HA 0.542 5.091 4.550 -0.001 0.000 0.341 195 Y C 0.378 176.238 175.900 -0.068 0.000 1.169 195 Y CA -0.857 57.226 58.100 -0.029 0.000 1.498 195 Y CB -0.152 38.307 38.460 -0.002 0.000 1.362 195 Y HN 0.555 nan 8.280 nan 0.000 0.494 196 V N 6.749 126.565 119.914 -0.163 0.000 2.638 196 V HA 0.444 4.564 4.120 -0.001 0.000 0.306 196 V C -0.464 175.482 176.094 -0.246 0.000 1.052 196 V CA -0.986 61.075 62.300 -0.399 0.000 0.885 196 V CB 2.114 33.604 31.823 -0.554 0.000 0.999 196 V HN 0.275 nan 8.190 nan 0.000 0.424 197 I N 4.944 125.357 120.570 -0.261 0.000 2.433 197 I HA 0.501 4.670 4.170 -0.001 0.000 0.292 197 I C -0.161 175.938 176.117 -0.029 0.000 1.001 197 I CA -0.623 60.615 61.300 -0.103 0.000 1.119 197 I CB 2.050 39.985 38.000 -0.108 0.000 1.289 197 I HN 0.490 nan 8.210 nan 0.000 0.438 198 I N 6.384 126.963 120.570 0.014 0.000 2.371 198 I HA 0.235 4.405 4.170 -0.001 0.000 0.290 198 I C 0.421 176.531 176.117 -0.012 0.000 1.028 198 I CA -0.072 61.217 61.300 -0.017 0.000 1.345 198 I CB 0.404 38.366 38.000 -0.064 0.000 1.407 198 I HN 0.350 nan 8.210 nan 0.000 0.501 199 K N 6.597 126.997 120.400 0.000 0.000 2.482 199 K HA 0.531 4.850 4.320 -0.001 0.000 0.257 199 K C -2.645 173.964 176.600 0.016 0.000 0.969 199 K CA -2.002 54.297 56.287 0.020 0.000 0.842 199 K CB 2.044 34.574 32.500 0.050 0.000 1.359 199 K HN 0.073 nan 8.250 nan 0.000 0.441 200 P HA -0.021 nan 4.420 nan 0.000 0.265 200 P C -0.480 176.808 177.300 -0.019 0.000 1.187 200 P CA -0.332 62.764 63.100 -0.007 0.000 0.766 200 P CB 0.323 32.021 31.700 -0.003 0.000 0.820 201 L N 5.105 126.273 121.223 -0.093 0.000 2.369 201 L HA 0.145 4.485 4.340 -0.001 0.000 0.279 201 L C 0.731 177.442 176.870 -0.264 0.000 1.108 201 L CA 0.336 55.012 54.840 -0.273 0.000 0.852 201 L CB 0.313 42.138 42.059 -0.390 0.000 1.169 201 L HN 0.272 nan 8.230 nan 0.000 0.452 202 V N 2.799 122.576 119.914 -0.228 0.000 3.556 202 V HA 0.143 4.262 4.120 -0.001 0.000 0.287 202 V C 0.858 176.958 176.094 0.010 0.000 1.422 202 V CA 0.126 62.396 62.300 -0.051 0.000 1.038 202 V CB -0.250 31.625 31.823 0.087 0.000 0.850 202 V HN 0.932 nan 8.190 nan 0.000 0.437 203 W N -0.071 121.244 121.300 0.024 0.000 3.316 203 W HA 0.684 5.344 4.660 -0.000 0.000 0.327 203 W C -0.123 176.352 176.519 -0.074 0.000 1.232 203 W CA -0.402 56.910 57.345 -0.054 0.000 1.805 203 W CB -0.543 28.812 29.460 -0.174 0.000 1.090 203 W HN 0.100 nan 8.180 nan 0.000 0.654 204 V N 0.000 119.807 119.914 -0.179 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 204 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 204 V CB 0.000 31.686 31.823 -0.229 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556